Actuate Lab News

34^th European Crystallographic Meeting (ECM34)  

Actuate Lab members, Krishna Hari and Dr Suman Bhattacharya, had the opportunity to participate in the 34^th European Crystallographic Meeting (26^th - 30^th August 2024), organised by the European Crystallographic Association and the Italian Crystallographic Association in association with the IUCr, in the Padova Congress, Padova, Italy. Both members presented their research as posters and enjoyed the insightful interactions with expert crystallographers and scientists.
The conference, well represented by researchers and scientists from Universities and Institutes of Eminence of the European Union, was graced by the presence of Prof Mariusz Jaskólski, Prof Piero Macchi, Prof Anthony Linden, Prof Michael J. Zaworotko, Prof. Kari Rissanen, Prof Kamil Dziubek, Prof Pance Naumov, Prof Chiara Massera and several other world leaders of modern day crystallography. The conference covered diverse areas of crystallography, e.g., proteins, drug designing and delivery, crystal engineering, sustainable materials, metal-organic frameworks, quantum crystallography, serial crystallography and the impact of AI in modern-day crystallography. Krishna and Suman had the opportunity to interact with various sponsors and exhibitors, viz., Rigaku, Bruker and Anton Parr, and discussed various issues faced during the measurements in respective instruments in relation to the activities of Guerin group.
Krishna Hari was awarded the prestigious CrystEngComm poster award for her poster presentation, thereby adding another feather of achievement of Guerin group.

#MaterialsChemistry #ECM34 #Posters

A contributed lecture at the 20^th International Conference on Density Functional Theory and Its Applications at Chimie ParisTech - PSL  

Dr Shubham Vishnoi, a member of our Actuate Lab, recently delivered a contributed lecture at the DFT-2024 conference held at Chimie ParisTech - PSL. This international meeting brings together leading experts in computational chemistry and physics to explore advances in Density Functional Theory (DFT).
In his presentation, Shubham introduced CrystalDFT and the MOFPRIME database, emphasising their importance in developing sustainable piezoelectric materials. He explained how these tools could advance research in this area and support the development of future energy materials. The talk was well-received and added to the ongoing discussions about using computational methods to tackle global energy challenges. Shubham also expressed his gratitude for the opportunity to speak at such an international gathering of experts in DFT modelling field, acknowledging DFT-2024's role in encouraging valuable collaborations within the predictive modelling and materials science communities.

#CompChem #EnergyMaterials #DFT2024 #Paris #EuropeanResearchCouncil #ERC

Presenting at Thomas Young Center - 7^th Energy Materials workshop  

Dr Shubham Vishnoi recently presented his research on "High-throughput Computational Screening of Sustainable, Eco-friendly Crystal Piezoelectrics" at the TYC 7^th Energy Materials Workshop at Imperial College London. This event, themed "From Data to Discovery of New Energy Materials," was a fantastic opportunity to share his work and connect with other researchers in the field of energy materials modelling.
On Wednesday afternoon (July 24), during the session on Automation and Acceleration, he gave a contributed talk about how advanced computational high-throughput technique can speed up the discovery and optimisation of eco-friendly piezoelectric crystals. These materials could play a big role in the energy sector by offering sustainable alternatives.
This workshop is a key event in energy materials, gathering top experts in modelling and theoretical chemistry. Shubham contributed by presenting his research on sustainable, eco-friendly piezoelectric materials during the 'Automation and Acceleration' session.

#CompChem #EnergyMaterials #ThomasYoungCenter #EuropeanResearchCouncil #ERC

9^th European Crystallographic School (ECS9)  

The 9th European Crystallographic School (ECS9) was held in Nancy (France) at the Faculté des Sciences et Technologies of Université de Lorraine. ECS9 was focussed on improving the crystallography skills from basic crystal structure analysis to the understanding of chemical bonds, bonding interactions, structure-properties relationships in crystalline materials, future of crystallography etc. The fundamental lectures were mainly taught during the mornings and the afternoons were dedicated to lectures on structure refinement, applications and practical courses hands-on tutorials (APEX5, OLEX2, CCDC etc.). The school was directed to undergraduate, graduate, postgraduate and young scientists (assistant professors, post-doctoral research fellows) from different fields (chemistry, physics, material science, biochemistry, medicinal chemistry, etc) to improve their crystallography skills. The crystallography school was curated very well to include all the necessary aspects of crystallography.
The main sessions dealt in the crystallography school were:
     (a)  An introduction to X-Ray Diffraction theory and practical session (APEX5)
     (b) Structure determination and analysis theory and structure refinement (OLEX2)
     (c) Packing and interaction analyses theory and interaction maps practical (CCDC)
     (d) Using aspherical models of the electron density distribution and practical (OLEX2)
     (e)  Crystallography under constraints theory and practical (MoProSuite, MoProViewer)

NIPS Summer School & Ener Harv Conference, Perugia Italy  

I just returned from an amazing trip to Perugia, Italy , where I attended the EnerHarv 2024 Workshop! The conference was all about energy harvesting and how to turn everyday things like vibrations or sunlight into usable power. As someone fascinated by sustainable energy solutions, it was mind-blowing! The workshops and presentations were packed with innovative research on new materials and techniques for harvesting energy. There were talks on everything from super-flexible materials that can generate electricity from tiny movements to ways to power devices with wasted heat. EnerHarv was also a chance to meet other people who share this passion for energy harvesting. I got to chat with researchers from all over the world, bounce ideas around, and even discuss my own research project. The whole trip was not just about EnerHarv though. Before the workshop, I participated in the NIPS Summer School. Think of it as an Energy Harvesting Bootcamp! amp! It was a week of deep dives into different harvesting methods, from the science behind it to getting hands-on with building cool energy-harvesting devices.

16^th International Conference on Materials Chemistry (MC16)  

The MC16 2023( 3 - 6 July 2023), jointly organized by UCD, Dublin and RSC, was an event where every member of the Guerin group participated through either oral or poster presentations.
Geetu, Tara and Sarah presented the group activities, present and future research endeavor in form of oral talks while Krishna, Ciaran and Suman, presented their research through posters. The talks gathered considerable audience interest, engagement, and applause.
The poster sessions (along with plentiful red and white wine) were considerably fruitful and provided the presenters with the opportunity to interact with potential collaborators and researchers from both related and diverse areas of research.
The conference dinner, at the Guinness Store House in Dublin, was another fantastic occasion, where the group could meet a wider group of researchers and enjoyed a gala time discussing science.

#MaterialsChemistry #MC16 #Posters #Talk

Actuate Lab Summer Symposium 2023 in Cork  

Day 1 of the Actuate Lab Summer Symposium in Cork commenced with a series of engaging sessions and networking opportunities. The event started with an introduction by our symposium chair and Actuate Team lead, Dr. Sarah Guerin, who welcomed attendees and outlined the schedule for the day. The day concluded with a fun activities where researchers showcased their research work, allowing for networking and idea exchange.

Day 2 of the Actuate Lab Summer Symposium in Cork saw talks from our collaborators in Tyndall National Institute, Physics University of Limerick and Bernal Institute, University of Limerick. First up was Soumya Mukherjee, giving top tips on writing your first grant proposal. This was followed by Dr. Veda Sandeep Nagaraja, speaking on the work being done by the PiezoMEMs group in Tyndall.
Sarah Markham spoke on her Irish Research Council funded research on disposable piezoelectric elements. Eileen Courtney was our industry speaker, talking about her journey from PhD student to ASML scientist. Michael Nolan and Muhammad Noor A Alam spoke on all things atomistic modelling, followed by a masterclass in biomolecular crystal modelling by University of Limerick's own Pierre-André Cazade.
Thanks to everyone for supporting the event and as always the European Research Council (ERC) and Science Foundation Ireland for funding our research and my amazing team of researchers.

#ActuateLab #LabRetreat #SummerSymposium #Piezoelectrics

18^th European Conference on Solid State Chemistry (ECSSC 2023) Prague, Czech Republic, July 9 – 12, 2023  

The 18^th ECSSC 2023 consisted different fields of solid state chemistry and physics, which was aimed to bring researchers from different domains and expertise for discussion of all types of inorganic/organic solids. Solid state research and topic of the ECSSC 2023 were a combination of chemistry, physics, crystallography and engineering that aimed at synthesis, design and evolution of solid functional materials with extended structures and interesting chemical or physical properties.

Main topics dealt in the conference included: advances in solid state materials synthesis, functional materials, crystalline and disordered compounds, glasses, materials design, electrochemistry, energy, nanomaterials and thin films, quantum materials, hybrids, micro/mesoporous materials, nitride, chalcogenides and mixed anion compounds, advanced characterisation techniques.
Krishna Hari presented her work as a poster titled: Amino acid crystals as high-performance, eco-friendly structural health monitors on 10 July 2023.

#ECSSC2023 #Conference #SolidstateChemistry

Bernal Institute Research Day 2023

Bernal Institute Research Day 2023.

Undergraduate Summer Research Day 2022